# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' collect120k in C 2/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 220.23 _exptl_crystal_F_000 174.00 _reflns_d_resolution_high 0.5500 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.2178 _cell_length_b 5.8299 _cell_length_c 11.9673 _cell_angle_alpha 90.000 _cell_angle_beta 112.287 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 4 0 0 6.7617 0.2743 7.9492 0.0000 6 0 0 172.1593 0.5400 -162.5858 0.0000 8 0 0 3.9027 0.2298 5.5689 0.0000 10 0 0 210.3438 0.8904 -193.5107 0.0000 12 0 0 144.3302 0.4960 137.0123 0.0000 14 0 0 24.6831 0.1135 -23.7427 0.0000 16 0 0 64.4800 0.1364 61.6111 0.0000 18 0 0 52.5363 0.1893 -54.8558 0.0000 20 0 0 29.3412 0.3569 29.9771 0.0000 22 0 0 57.2277 0.2722 -57.2898 0.0000 24 0 0 48.7722 0.2436 48.2610 0.0000 26 0 0 16.2769 0.4164 -16.4076 0.0000 1 1 0 92.0171 1.1716 87.0796 0.0000 3 1 0 29.5723 0.2962 28.7632 0.0000 5 1 0 21.5801 0.1457 -20.0855 0.0000 7 1 0 12.5221 0.1033 -11.9204 0.0000 9 1 0 33.7167 0.1173 -33.3650 0.0000 11 1 0 16.6234 0.1206 -15.9544 0.0000 13 1 0 31.0444 0.0786 33.4968 0.0000 15 1 0 16.1796 0.0882 -17.3406 0.0000 17 1 0 48.2530 0.1266 -51.1547 0.0000 19 1 0 14.4826 0.1293 13.7231 0.0000 21 1 0 12.4341 0.1508 13.0084 0.0000 23 1 0 14.2102 0.3572 -13.8435 0.0000 25 1 0 25.9770 0.2872 25.7108 0.0000 27 1 0 24.4122 0.3767 24.4845 0.0000 29 1 0 16.0996 0.4708 -15.5456 0.0000 31 1 0 1.9868 2.9764 -1.9613 0.0000 0 2 0 45.8587 0.9534 -47.1612 0.0000 2 2 0 40.2495 0.1298 -39.0000 0.0000 4 2 0 47.9098 0.3832 -46.9378 0.0000 6 2 0 169.6713 0.5571 156.6435 0.0000 8 2 0 22.5122 0.0878 22.1336 0.0000 10 2 0 34.4080 0.1653 37.7904 0.0000 12 2 0 53.8023 0.1252 -54.3395 0.0000 14 2 0 24.3087 0.1599 -25.7759 0.0000 16 2 0 74.0852 0.2172 -74.0948 0.0000 18 2 0 19.8710 0.1399 19.7171 0.0000 20 2 0 17.7136 0.1572 -18.1810 0.0000 22 2 0 45.7188 0.2497 45.8846 0.0000 24 2 0 6.4744 0.5928 6.4773 0.0000 26 2 0 27.1619 0.3770 26.8110 0.0000 28 2 0 15.9207 0.4777 -16.0475 0.0000 30 2 0 11.5116 0.5914 10.9013 0.0000 1 3 0 27.8782 0.2748 -27.7141 0.0000 3 3 0 37.1138 0.2341 34.7481 0.0000 5 3 0 16.1839 0.1536 16.3191 0.0000 7 3 0 11.5452 0.0880 12.9100 0.0000 9 3 0 15.7466 0.1789 15.4320 0.0000 11 3 0 34.0805 0.1176 -34.6432 0.0000 13 3 0 30.9496 0.1268 -31.5973 0.0000 15 3 0 0.3740 0.7636 0.2657 0.0000 17 3 0 1.0848 0.5109 0.9938 0.0000 19 3 0 12.7243 0.1838 12.3377 0.0000 21 3 0 11.6655 0.2097 11.6800 0.0000 23 3 0 3.4622 0.9708 -3.7576 0.0000 25 3 0 4.6324 0.8236 -3.7810 0.0000 27 3 0 2.9129 1.4241 2.6461 0.0000 29 3 0 2.7097 2.2144 1.7663 0.0000 31 3 0 5.9814 1.2990 6.1088 0.0000 0 4 0 119.5000 0.5357 117.0147 0.0000 2 4 0 36.3631 0.1200 -36.7674 0.0000 4 4 0 85.4408 0.4032 83.2135 0.0000 6 4 0 102.3852 0.3564 -100.0129 0.0000 8 4 0 1.8895 0.6259 1.6853 0.0000 10 4 0 79.2380 0.1964 -77.6319 0.0000 12 4 0 58.5791 0.2940 59.1579 0.0000 14 4 0 29.2237 0.2183 -30.6007 0.0000 16 4 0 75.3654 0.5487 75.4214 0.0000 18 4 0 16.7791 0.3856 -17.1283 0.0000 20 4 0 24.3766 0.3793 24.1899 0.0000 22 4 0 44.8119 0.4221 -45.1484 0.0000 24 4 0 9.2515 0.8015 9.6786 0.0000 26 4 0 36.6275 0.2663 -36.2797 0.0000 28 4 0 36.0086 0.3983 35.9433 0.0000 1 5 0 10.1014 0.1595 10.4944 0.0000 3 5 0 1.9272 0.8906 -2.3510 0.0000 5 5 0 18.9603 0.1388 -19.6394 0.0000 7 5 0 8.1297 0.2096 -7.6400 0.0000 9 5 0 11.4064 0.1802 11.5455 0.0000 11 5 0 4.8827 0.3342 -4.2420 0.0000 13 5 0 8.6312 0.2395 8.9329 0.0000 15 5 0 18.1186 0.1773 18.5585 0.0000 17 5 0 3.5748 0.6486 3.5369 0.0000 19 5 0 15.6904 0.2755 -15.7968 0.0000 21 5 0 6.1225 0.5920 -6.7332 0.0000 23 5 0 2.6587 1.4134 -2.8622 0.0000 25 5 0 4.1199 1.0023 2.7955 0.0000 27 5 0 1.9360 1.8633 -2.1613 0.0000 0 6 0 89.0912 0.1691 -87.2396 0.0000 2 6 0 0.4015 1.0564 -0.4384 0.0000 4 6 0 24.6849 0.1782 -24.7746 0.0000 6 6 0 64.7698 0.1499 64.3849 0.0000 8 6 0 5.1214 0.3777 -4.9325 0.0000 10 6 0 47.6903 0.1709 48.0525 0.0000 12 6 0 20.8798 0.1949 -20.8054 0.0000 14 6 0 5.7276 0.4657 6.1631 0.0000 16 6 0 42.8973 6.9974 -47.6078 0.0000 18 6 0 20.3967 0.3982 20.9062 0.0000 20 6 0 8.1711 0.6715 -8.3192 0.0000 22 6 0 24.7806 0.4152 24.6477 0.0000 24 6 0 18.9362 0.4582 -18.5304 0.0000 26 6 0 18.5447 0.4770 18.5004 0.0000 1 7 0 18.3603 0.1939 -18.6243 0.0000 3 7 0 15.3211 0.1497 -15.7386 0.0000 5 7 0 11.1328 0.1781 10.9206 0.0000 7 7 0 27.1526 0.3943 27.5434 0.0000 9 7 0 8.2474 0.3282 8.6167 0.0000 11 7 0 12.9494 0.2670 -12.8401 0.0000 13 7 0 10.3769 0.3279 -10.7577 0.0000 15 7 0 0.0000 0.9078 1.1200 0.0000 17 7 0 12.8348 0.4942 12.3796 0.0000 19 7 0 12.6465 0.5350 11.9299 0.0000 21 7 0 1.2323 3.7332 2.7690 0.0000 23 7 0 1.6638 4.2190 -3.3809 0.0000 0 8 0 24.3286 0.2409 24.0638 0.0000 2 8 0 16.3212 0.1650 -16.3814 0.0000 4 8 0 25.3249 0.1685 25.4011 0.0000 6 8 0 37.4372 0.2855 -36.9577 0.0000 8 8 0 5.7815 0.4629 6.1242 0.0000 10 8 0 25.7647 0.2724 -25.9312 0.0000 12 8 0 24.6814 0.2833 24.8519 0.0000 14 8 0 2.0525 2.0498 -3.0256 0.0000 16 8 0 38.0391 0.3913 37.7581 0.0000 18 8 0 5.9413 1.1411 -5.7806 0.0000 20 8 0 16.6909 0.5155 15.8748 0.0000 1 9 0 2.8287 1.2083 2.4062 0.0000 3 9 0 0.0000 1.0865 -0.1943 0.0000 5 9 0 11.5695 0.3258 -10.9900 0.0000 7 9 0 19.2281 0.3056 -18.9228 0.0000 9 9 0 3.3932 1.5753 3.6364 0.0000 11 9 0 18.8031 0.5938 18.0239 0.0000 13 9 0 14.4366 0.3791 14.5023 0.0000 15 9 0 6.7588 2.5652 7.4427 0.0000 17 9 0 7.2685 1.0837 7.0487 0.0000 0 10 0 35.0086 0.3866 -34.2263 0.0000 2 10 0 17.8470 0.3256 17.6748 0.0000 4 10 0 21.9908 0.3056 -21.9820 0.0000 6 10 0 6.0191 0.8747 5.5696 0.0000 8 10 0 8.2217 0.7517 -8.0550 0.0000 10 10 0 41.2756 0.2858 40.4125 0.0000 -31 1 1 18.0661 0.4694 -18.3875 0.0000 -29 1 1 42.8967 0.3568 42.0877 0.0000 -27 1 1 14.6803 0.4714 -13.7087 0.0000 -25 1 1 29.2747 0.2774 29.6238 0.0000 -23 1 1 43.0112 0.2335 -42.5744 0.0000 -21 1 1 5.1146 0.3459 4.8239 0.0000 -19 1 1 76.2282 0.1667 -76.3603 0.0000 -17 1 1 43.6885 0.1531 44.3346 0.0000 -15 1 1 11.4011 0.1125 -10.9310 0.0000 -13 1 1 119.9635 0.4116 114.7941 0.0000 -11 1 1 28.2345 0.0974 -28.6915 0.0000 -9 1 1 86.7198 0.1379 82.9387 0.0000 -7 1 1 130.1958 1.0119 -124.4977 0.0000 -5 1 1 12.3284 0.1106 12.8317 0.0000 -3 1 1 173.4083 2.0036 -162.8722 0.0000 -1 1 1 58.6743 0.6158 55.8292 0.0000 1 1 1 74.0112 0.6436 -71.4076 0.0000 3 1 1 212.0101 1.7490 200.9666 0.0000 5 1 1 43.7420 0.1070 -44.1050 0.0000 7 1 1 64.2523 0.3061 64.7765 0.0000 9 1 1 87.1967 0.4102 -85.7785 0.0000 11 1 1 19.2844 0.0722 18.6361 0.0000 13 1 1 103.5957 0.3027 -100.9839 0.0000 15 1 1 64.5116 0.1446 64.5132 0.0000 17 1 1 3.3766 0.3104 4.2611 0.0000 19 1 1 63.7433 0.1939 63.7535 0.0000 21 1 1 24.3835 0.1462 -24.3461 0.0000 23 1 1 19.8091 0.3293 19.3954 0.0000 25 1 1 50.2701 0.3213 -49.9094 0.0000 27 1 1 8.1199 0.6719 7.2646 0.0000 29 1 1 24.5464 0.4014 -23.9189 0.0000 -32 2 1 13.2361 0.5789 -12.1741 0.0000 -30 2 1 9.5539 0.6939 -10.0769 0.0000 -28 2 1 0.0000 4.8214 1.5289 0.0000 -26 2 1 6.7050 0.7873 6.4615 0.0000 -24 2 1 2.5761 1.2528 -2.3660 0.0000 -22 2 1 2.1756 0.8684 -0.7511 0.0000 -20 2 1 21.6005 0.2164 -21.8695 0.0000 -18 2 1 2.8981 0.4086 3.2182 0.0000 -16 2 1 15.8434 0.1162 17.2573 0.0000 -14 2 1 9.5786 0.1297 9.0669 0.0000 -12 2 1 6.5304 0.1485 5.7939 0.0000 -10 2 1 53.6772 0.1418 53.1849 0.0000 -8 2 1 31.2473 0.0990 -31.5575 0.0000 -6 2 1 41.6775 0.1971 -41.1168 0.0000 -4 2 1 3.5071 0.8421 0.4212 0.0000 -2 2 1 26.7379 0.2200 26.9097 0.0000 0 2 1 49.6116 0.3095 -46.4729 0.0000 2 2 1 15.3894 0.1757 -15.5443 0.0000 4 2 1 24.9057 0.1827 -23.5585 0.0000 6 2 1 13.9594 0.0925 12.9400 0.0000 8 2 1 6.5607 0.1129 -6.2933 0.0000 10 2 1 9.0794 0.2216 8.4304 0.0000 12 2 1 14.0347 0.1615 14.2054 0.0000 14 2 1 21.8298 0.1424 22.6298 0.0000 16 2 1 2.9254 0.5040 -3.5472 0.0000 18 2 1 2.5687 0.5639 3.2053 0.0000 20 2 1 2.2254 0.8071 -1.9717 0.0000 22 2 1 3.5115 0.5535 3.2007 0.0000 24 2 1 10.5584 0.2758 -10.6752 0.0000 26 2 1 14.7593 0.4711 -14.1289 0.0000 28 2 1 4.9468 1.1856 -5.0660 0.0000 30 2 1 6.6349 1.0113 6.9239 0.0000 -31 3 1 4.8303 1.4206 4.8912 0.0000 -29 3 1 36.7073 0.3893 -36.4145 0.0000 -27 3 1 0.9622 1.6693 -0.6648 0.0000 -25 3 1 29.1121 0.3717 -29.3285 0.0000 -23 3 1 34.3946 0.1775 34.3595 0.0000 -21 3 1 1.1045 1.3335 1.1709 0.0000 -19 3 1 43.2732 0.2877 43.7262 0.0000 -17 3 1 42.0062 0.3150 -43.1166 0.0000 -15 3 1 41.7566 0.2212 43.3229 0.0000 -13 3 1 31.4342 0.2367 -32.0441 0.0000 -11 3 1 4.1407 0.2305 2.5910 0.0000 -9 3 1 63.5014 0.4361 -63.1236 0.0000 -7 3 1 102.2035 0.4870 98.7285 0.0000 -5 3 1 36.0438 0.0890 -35.4302 0.0000 -3 3 1 79.5611 0.3440 80.7232 0.0000 -1 3 1 32.8289 0.6286 -34.8362 0.0000 1 3 1 0.0019 1.4397 -0.0011 0.0000 3 3 1 147.3351 0.3088 -137.7597 0.0000 5 3 1 16.2927 0.1676 -16.1101 0.0000 7 3 1 71.1661 0.3485 -71.1275 0.0000 9 3 1 124.7170 0.6216 118.2458 0.0000 11 3 1 47.3199 0.1682 47.9276 0.0000 13 3 1 65.2556 0.3689 66.9676 0.0000 15 3 1 42.3062 0.3394 -43.5684 0.0000 17 3 1 5.6543 0.3199 5.9726 0.0000 19 3 1 64.0066 0.2235 -63.1518 0.0000 21 3 1 11.4958 0.2304 11.7105 0.0000 23 3 1 13.5692 0.2317 -13.7287 0.0000 25 3 1 39.5131 0.2516 39.7190 0.0000 27 3 1 16.7022 0.4774 -17.0781 0.0000 29 3 1 0.9981 2.0658 0.6706 0.0000 -30 4 1 23.3567 0.4550 -22.8308 0.0000 -28 4 1 6.7307 1.0233 -7.6359 0.0000 -26 4 1 3.7769 1.0462 3.4193 0.0000 -24 4 1 18.1695 0.2943 -18.3565 0.0000 -22 4 1 1.6432 1.3651 -0.3863 0.0000 -20 4 1 2.8189 0.9524 3.0463 0.0000 -18 4 1 4.2716 0.4762 3.8279 0.0000 -16 4 1 6.1118 0.3288 5.5990 0.0000 -14 4 1 26.0610 0.1768 27.0402 0.0000 -12 4 1 7.3799 0.2280 8.6157 0.0000 -10 4 1 17.9013 0.1435 17.3431 0.0000 -8 4 1 17.8792 0.1113 -18.4080 0.0000 -6 4 1 6.9989 0.1755 -5.4716 0.0000 -4 4 1 34.1381 0.1276 -31.8792 0.0000 -2 4 1 21.9655 0.2024 21.2088 0.0000 0 4 1 3.9605 0.4397 1.5156 0.0000 2 4 1 31.8212 0.1241 -31.2601 0.0000 4 4 1 60.5087 0.1352 -58.7559 0.0000 6 4 1 34.8638 0.1725 35.8568 0.0000 8 4 1 5.0936 0.2432 -4.7698 0.0000 10 4 1 14.3097 0.1921 13.8134 0.0000 12 4 1 45.5400 0.3002 46.7780 0.0000 14 4 1 23.0468 0.1353 24.2298 0.0000 16 4 1 45.6891 0.2327 -46.9206 0.0000 18 4 1 0.0000 1.1675 -0.1823 0.0000 20 4 1 0.5303 0.6946 1.5411 0.0000 22 4 1 4.0890 0.6844 3.4156 0.0000 24 4 1 6.1991 0.6223 6.1684 0.0000 26 4 1 4.7730 0.8882 3.9126 0.0000 28 4 1 26.5280 0.4277 -25.9740 0.0000 -29 5 1 17.2290 0.5145 17.8767 0.0000 -27 5 1 12.8563 0.3954 -12.8160 0.0000 -25 5 1 25.8293 0.3310 26.3066 0.0000 -23 5 1 53.7838 0.3494 -54.4847 0.0000 -21 5 1 16.7165 0.2677 16.8363 0.0000 -19 5 1 35.6034 0.1934 -36.4168 0.0000 -17 5 1 11.9924 0.2536 11.8320 0.0000 -15 5 1 5.7588 2.5640 -8.7906 0.0000 -13 5 1 117.0125 0.4017 113.6087 0.0000 -11 5 1 34.9279 0.1510 -36.2406 0.0000 -9 5 1 46.4647 0.1999 47.6169 0.0000 -7 5 1 37.9463 0.2250 -37.6510 0.0000 -5 5 1 14.2800 0.2379 -14.4460 0.0000 -3 5 1 126.4275 0.3470 -120.5011 0.0000 -1 5 1 75.6952 0.2189 73.7410 0.0000 1 5 1 44.4886 0.1384 -45.3143 0.0000 3 5 1 67.5954 0.2910 67.8756 0.0000 5 5 1 10.5180 0.2751 -8.8995 0.0000 7 5 1 48.2256 0.1872 48.6659 0.0000 9 5 1 78.1584 0.4346 -77.4789 0.0000 11 5 1 28.3958 0.1406 29.7069 0.0000 13 5 1 41.8589 0.1991 -42.0501 0.0000 15 5 1 37.5828 0.1578 37.2635 0.0000 17 5 1 6.8752 0.4058 -7.8003 0.0000 19 5 1 59.7832 0.4757 59.1586 0.0000 21 5 1 25.3780 0.2737 -25.4994 0.0000 23 5 1 3.9173 0.9805 3.8724 0.0000 25 5 1 31.3183 0.4026 -31.0452 0.0000 27 5 1 9.4698 0.8233 8.4364 0.0000 -26 6 1 7.9168 0.9799 8.1956 0.0000 -24 6 1 22.7043 0.5176 -21.7435 0.0000 -22 6 1 4.9342 0.8084 3.8638 0.0000 -20 6 1 3.2432 1.2552 2.4058 0.0000 -18 6 1 0.8269 1.1228 0.0798 0.0000 -16 6 1 6.9909 0.4156 -6.5951 0.0000 -14 6 1 18.3196 0.2630 18.5160 0.0000 -12 6 1 3.4719 0.6932 -3.2186 0.0000 -10 6 1 12.3421 0.2214 12.8087 0.0000 -8 6 1 6.3798 0.3292 6.5758 0.0000 -6 6 1 23.0619 0.1619 23.6929 0.0000 -4 6 1 32.3642 0.1311 -32.5821 0.0000 -2 6 1 19.5820 0.1362 -20.1961 0.0000 0 6 1 10.6097 0.1588 -10.6744 0.0000 2 6 1 1.4346 0.5611 1.5984 0.0000 4 6 1 12.2266 0.2341 -12.3465 0.0000 6 6 1 40.2141 0.2280 40.7484 0.0000 8 6 1 13.5261 0.2391 -13.0886 0.0000 10 6 1 23.2951 0.1758 -23.2336 0.0000 12 6 1 6.5606 0.4147 6.9940 0.0000 14 6 1 19.1505 0.2203 19.2477 0.0000 16 6 1 0.0000 0.8935 -1.7241 0.0000 18 6 1 36.4128 0.3666 35.6423 0.0000 20 6 1 1.9461 1.3599 -0.2606 0.0000 22 6 1 30.3925 0.4011 -30.0071 0.0000 24 6 1 14.8370 0.5203 -14.9348 0.0000 26 6 1 0.0000 2.4260 0.8355 0.0000 -23 7 1 6.7905 1.0527 6.7816 0.0000 -21 7 1 2.1610 2.7562 -3.6001 0.0000 -19 7 1 47.7038 0.3786 46.9351 0.0000 -17 7 1 12.5251 0.5083 -12.9587 0.0000 -15 7 1 6.2586 0.8398 5.8265 0.0000 -13 7 1 35.4041 0.2075 -35.5063 0.0000 -11 7 1 6.6889 0.4054 -6.2483 0.0000 -9 7 1 16.8201 0.2107 -16.3836 0.0000 -7 7 1 58.8725 0.2448 59.0426 0.0000 -5 7 1 7.9571 0.2363 -8.0105 0.0000 -3 7 1 34.6187 0.1809 34.6344 0.0000 -1 7 1 22.9623 0.1356 -23.2620 0.0000 1 7 1 20.2501 0.1346 -20.3358 0.0000 3 7 1 53.2845 0.1842 -53.8627 0.0000 5 7 1 30.0078 0.1769 30.4310 0.0000 7 7 1 18.1026 0.1864 -18.0248 0.0000 9 7 1 29.1893 0.2522 29.8459 0.0000 11 7 1 0.2027 1.2830 -0.4895 0.0000 13 7 1 33.3035 0.2087 33.5752 0.0000 15 7 1 12.5885 0.3646 -12.9118 0.0000 17 7 1 12.0806 0.5364 12.6779 0.0000 19 7 1 26.1770 0.4213 -26.6037 0.0000 21 7 1 6.1997 1.0823 6.9242 0.0000 23 7 1 26.3540 0.4378 -25.0375 0.0000 -20 8 1 2.9345 2.5981 3.0002 0.0000 -18 8 1 3.4272 1.8540 4.3904 0.0000 -16 8 1 7.7308 0.7599 8.2023 0.0000 -14 8 1 3.3998 1.4431 2.9322 0.0000 -12 8 1 14.1677 0.3440 -14.3600 0.0000 -10 8 1 0.9472 1.5781 1.5421 0.0000 -8 8 1 6.6126 0.4109 -6.2904 0.0000 -6 8 1 14.7286 0.2540 14.7369 0.0000 -4 8 1 3.2463 0.7058 2.6856 0.0000 -2 8 1 6.0355 0.3640 -6.4981 0.0000 0 8 1 10.5644 0.2226 -10.6639 0.0000 2 8 1 9.4327 0.2426 9.8634 0.0000 4 8 1 16.0028 0.1826 -15.7284 0.0000 6 8 1 4.6411 0.6144 4.1507 0.0000 8 8 1 4.3453 0.7424 4.1142 0.0000 10 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